USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 119 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 19 ASN : amide:sc= -0.0199 X(o=-0.02,f=-0.33) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00611 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N ASN A 16 -0.428 -0.179 1.624 1.00 0.00 N ATOM 259 CA ASN A 16 0.374 -1.314 2.089 1.00 0.00 C ATOM 260 C ASN A 16 1.833 -0.904 2.368 1.00 0.00 C ATOM 261 O ASN A 16 2.394 -1.291 3.395 1.00 0.00 O ATOM 262 CB ASN A 16 0.296 -2.471 1.069 1.00 0.00 C ATOM 263 CG ASN A 16 -0.404 -3.692 1.646 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.007 -4.256 2.651 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.473 -4.150 1.036 1.00 0.00 N ATOM 0 HA ASN A 16 -0.041 -1.660 3.036 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.236 -2.135 0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.303 -2.745 0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.956 -4.971 1.400 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.821 -3.684 0.198 1.00 0.00 H new ATOM 272 N TRP A 17 2.439 -0.097 1.487 1.00 0.00 N ATOM 273 CA TRP A 17 3.810 0.405 1.636 1.00 0.00 C ATOM 274 C TRP A 17 4.023 1.146 2.961 1.00 0.00 C ATOM 275 O TRP A 17 4.972 0.822 3.670 1.00 0.00 O ATOM 276 CB TRP A 17 4.202 1.287 0.443 1.00 0.00 C ATOM 277 CG TRP A 17 5.579 1.880 0.525 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.731 1.177 0.620 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.966 3.291 0.560 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.803 2.048 0.694 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.389 3.362 0.661 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.267 4.519 0.523 1.00 0.00 C ATOM 283 CZ2 TRP A 17 8.084 4.580 0.711 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.954 5.749 0.576 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.358 5.782 0.668 1.00 0.00 C ATOM 0 H TRP A 17 1.982 0.231 0.636 1.00 0.00 H new ATOM 0 HA TRP A 17 4.466 -0.465 1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 17 4.131 0.694 -0.469 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.478 2.097 0.354 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.803 0.099 0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.777 1.755 0.764 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.189 4.515 0.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 9.162 4.593 0.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.398 6.674 0.546 1.00 0.00 H new ATOM 0 HH2 TRP A 17 7.876 6.729 0.705 1.00 0.00 H new ATOM 296 N PHE A 18 3.119 2.057 3.349 1.00 0.00 N ATOM 297 CA PHE A 18 3.173 2.763 4.639 1.00 0.00 C ATOM 298 C PHE A 18 3.362 1.812 5.835 1.00 0.00 C ATOM 299 O PHE A 18 4.182 2.070 6.721 1.00 0.00 O ATOM 300 CB PHE A 18 1.899 3.603 4.821 1.00 0.00 C ATOM 301 CG PHE A 18 1.821 4.304 6.168 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.503 5.518 6.371 1.00 0.00 C ATOM 303 CD2 PHE A 18 1.107 3.718 7.234 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.472 6.144 7.632 1.00 0.00 C ATOM 305 CE2 PHE A 18 1.081 4.343 8.496 1.00 0.00 C ATOM 306 CZ PHE A 18 1.764 5.555 8.694 1.00 0.00 C ATOM 0 H PHE A 18 2.323 2.327 2.772 1.00 0.00 H new ATOM 0 HA PHE A 18 4.048 3.412 4.617 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.850 4.350 4.029 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.028 2.958 4.705 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.051 5.971 5.558 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.579 2.788 7.082 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.993 7.078 7.783 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.536 3.891 9.311 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.745 6.034 9.662 1.00 0.00 H new ATOM 316 N ASN A 19 2.630 0.690 5.846 1.00 0.00 N ATOM 317 CA ASN A 19 2.737 -0.337 6.880 1.00 0.00 C ATOM 318 C ASN A 19 4.164 -0.916 6.950 1.00 0.00 C ATOM 319 O ASN A 19 4.729 -1.019 8.038 1.00 0.00 O ATOM 320 CB ASN A 19 1.653 -1.413 6.646 1.00 0.00 C ATOM 321 CG ASN A 19 1.008 -1.881 7.943 1.00 0.00 C ATOM 322 OD1 ASN A 19 0.595 -1.093 8.784 1.00 0.00 O ATOM 323 ND2 ASN A 19 0.857 -3.170 8.147 1.00 0.00 N ATOM 0 H ASN A 19 1.940 0.472 5.127 1.00 0.00 H new ATOM 0 HA ASN A 19 2.555 0.107 7.859 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.884 -1.012 5.985 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.098 -2.268 6.136 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.401 -3.502 8.997 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.196 -3.839 7.456 1.00 0.00 H new ATOM 330 N ILE A 20 4.773 -1.235 5.800 1.00 0.00 N ATOM 331 CA ILE A 20 6.169 -1.698 5.687 1.00 0.00 C ATOM 332 C ILE A 20 7.149 -0.620 6.182 1.00 0.00 C ATOM 333 O ILE A 20 8.045 -0.928 6.970 1.00 0.00 O ATOM 334 CB ILE A 20 6.505 -2.139 4.243 1.00 0.00 C ATOM 335 CG1 ILE A 20 5.552 -3.236 3.715 1.00 0.00 C ATOM 336 CG2 ILE A 20 7.966 -2.609 4.115 1.00 0.00 C ATOM 337 CD1 ILE A 20 5.494 -4.529 4.540 1.00 0.00 C ATOM 0 H ILE A 20 4.300 -1.178 4.898 1.00 0.00 H new ATOM 0 HA ILE A 20 6.280 -2.572 6.329 1.00 0.00 H new ATOM 0 HB ILE A 20 6.365 -1.252 3.625 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.546 -2.819 3.658 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.850 -3.490 2.698 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.162 -2.910 3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.636 -1.794 4.389 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.135 -3.456 4.780 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.795 -5.225 4.077 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.485 -4.981 4.578 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.161 -4.300 5.552 1.00 0.00 H new ATOM 349 N THR A 21 6.976 0.643 5.770 1.00 0.00 N ATOM 350 CA THR A 21 7.847 1.771 6.158 1.00 0.00 C ATOM 351 C THR A 21 7.908 1.954 7.679 1.00 0.00 C ATOM 352 O THR A 21 8.989 2.158 8.236 1.00 0.00 O ATOM 353 CB THR A 21 7.413 3.098 5.498 1.00 0.00 C ATOM 354 OG1 THR A 21 6.987 2.903 4.167 1.00 0.00 O ATOM 355 CG2 THR A 21 8.551 4.127 5.450 1.00 0.00 C ATOM 0 H THR A 21 6.216 0.919 5.148 1.00 0.00 H new ATOM 0 HA THR A 21 8.842 1.514 5.796 1.00 0.00 H new ATOM 0 HB THR A 21 6.597 3.469 6.118 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.718 3.762 3.780 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.194 5.042 4.977 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.884 4.349 6.464 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.384 3.722 4.875 1.00 0.00 H new ATOM 363 N ASN A 22 6.767 1.841 8.368 1.00 0.00 N ATOM 364 CA ASN A 22 6.689 1.885 9.831 1.00 0.00 C ATOM 365 C ASN A 22 7.227 0.593 10.479 1.00 0.00 C ATOM 366 O ASN A 22 7.968 0.663 11.462 1.00 0.00 O ATOM 367 CB ASN A 22 5.238 2.176 10.260 1.00 0.00 C ATOM 368 CG ASN A 22 4.929 3.667 10.282 1.00 0.00 C ATOM 369 OD1 ASN A 22 5.270 4.426 9.385 1.00 0.00 O ATOM 370 ND2 ASN A 22 4.293 4.150 11.327 1.00 0.00 N ATOM 0 H ASN A 22 5.860 1.715 7.918 1.00 0.00 H new ATOM 0 HA ASN A 22 7.330 2.692 10.187 1.00 0.00 H new ATOM 0 HB2 ASN A 22 4.552 1.675 9.577 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.063 1.757 11.251 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.089 5.148 11.383 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.004 3.527 12.081 1.00 0.00 H new ATOM 377 N TRP A 23 6.896 -0.585 9.937 1.00 0.00 N ATOM 378 CA TRP A 23 7.353 -1.886 10.449 1.00 0.00 C ATOM 379 C TRP A 23 8.880 -2.053 10.403 1.00 0.00 C ATOM 380 O TRP A 23 9.451 -2.678 11.296 1.00 0.00 O ATOM 381 CB TRP A 23 6.651 -3.016 9.689 1.00 0.00 C ATOM 382 CG TRP A 23 6.854 -4.401 10.230 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.648 -4.779 11.514 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.267 -5.608 9.517 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.898 -6.133 11.643 1.00 0.00 N ATOM 386 CE2 TRP A 23 7.266 -6.697 10.441 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.627 -5.902 8.182 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.591 -8.008 10.062 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.967 -7.213 7.792 1.00 0.00 C ATOM 390 CH2 TRP A 23 7.947 -8.265 8.726 1.00 0.00 C ATOM 0 H TRP A 23 6.294 -0.664 9.118 1.00 0.00 H new ATOM 0 HA TRP A 23 7.082 -1.932 11.504 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.581 -2.807 9.674 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.994 -2.998 8.654 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.336 -4.124 12.314 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.820 -6.650 12.519 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.642 -5.109 7.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.568 -8.809 10.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 8.245 -7.412 6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.204 -9.268 8.418 1.00 0.00 H new ATOM 401 N LEU A 24 9.562 -1.432 9.430 1.00 0.00 N ATOM 402 CA LEU A 24 11.028 -1.409 9.315 1.00 0.00 C ATOM 403 C LEU A 24 11.715 -0.974 10.624 1.00 0.00 C ATOM 404 O LEU A 24 12.737 -1.540 11.013 1.00 0.00 O ATOM 405 CB LEU A 24 11.450 -0.461 8.164 1.00 0.00 C ATOM 406 CG LEU A 24 12.242 -1.153 7.035 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.352 -1.390 5.815 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.435 -0.298 6.605 1.00 0.00 C ATOM 0 H LEU A 24 9.097 -0.918 8.681 1.00 0.00 H new ATOM 0 HA LEU A 24 11.351 -2.428 9.101 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.557 -0.004 7.739 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.056 0.346 8.576 1.00 0.00 H new ATOM 0 HG LEU A 24 12.595 -2.108 7.424 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.931 -1.879 5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.512 -2.025 6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.977 -0.435 5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.978 -0.806 5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 24 13.080 0.667 6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.098 -0.145 7.456 1.00 0.00 H new ATOM 420 N TRP A 25 11.128 0.005 11.321 1.00 0.00 N ATOM 421 CA TRP A 25 11.591 0.513 12.620 1.00 0.00 C ATOM 422 C TRP A 25 11.555 -0.564 13.720 1.00 0.00 C ATOM 423 O TRP A 25 12.418 -0.590 14.595 1.00 0.00 O ATOM 424 CB TRP A 25 10.736 1.734 13.014 1.00 0.00 C ATOM 425 CG TRP A 25 11.504 2.918 13.520 1.00 0.00 C ATOM 426 CD1 TRP A 25 11.785 4.021 12.789 1.00 0.00 C ATOM 427 CD2 TRP A 25 12.094 3.150 14.839 1.00 0.00 C ATOM 428 NE1 TRP A 25 12.511 4.914 13.554 1.00 0.00 N ATOM 429 CE2 TRP A 25 12.739 4.424 14.823 1.00 0.00 C ATOM 430 CE3 TRP A 25 12.155 2.421 16.049 1.00 0.00 C ATOM 431 CZ2 TRP A 25 13.421 4.939 15.935 1.00 0.00 C ATOM 432 CZ3 TRP A 25 12.840 2.927 17.172 1.00 0.00 C ATOM 433 CH2 TRP A 25 13.475 4.181 17.117 1.00 0.00 C ATOM 0 H TRP A 25 10.290 0.482 10.987 1.00 0.00 H new ATOM 0 HA TRP A 25 12.635 0.809 12.519 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.153 2.044 12.147 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.026 1.427 13.782 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.487 4.180 11.763 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.837 5.822 13.222 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.668 1.459 16.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.899 5.906 15.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.878 2.347 18.082 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.002 4.560 17.980 1.00 0.00 H new ATOM 444 N TYR A 26 10.564 -1.462 13.670 1.00 0.00 N ATOM 445 CA TYR A 26 10.414 -2.618 14.561 1.00 0.00 C ATOM 446 C TYR A 26 11.432 -3.739 14.270 1.00 0.00 C ATOM 447 O TYR A 26 11.913 -4.398 15.196 1.00 0.00 O ATOM 448 CB TYR A 26 8.974 -3.155 14.461 1.00 0.00 C ATOM 449 CG TYR A 26 8.360 -3.484 15.807 1.00 0.00 C ATOM 450 CD1 TYR A 26 8.578 -4.741 16.404 1.00 0.00 C ATOM 451 CD2 TYR A 26 7.582 -2.515 16.470 1.00 0.00 C ATOM 452 CE1 TYR A 26 8.012 -5.030 17.662 1.00 0.00 C ATOM 453 CE2 TYR A 26 7.013 -2.800 17.726 1.00 0.00 C ATOM 454 CZ TYR A 26 7.226 -4.061 18.326 1.00 0.00 C ATOM 455 OH TYR A 26 6.681 -4.348 19.540 1.00 0.00 O ATOM 0 H TYR A 26 9.815 -1.401 12.980 1.00 0.00 H new ATOM 0 HA TYR A 26 10.618 -2.279 15.577 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.352 -2.415 13.957 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.970 -4.050 13.840 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.178 -5.483 15.898 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.421 -1.550 16.013 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.179 -5.994 18.120 1.00 0.00 H new ATOM 0 HE2 TYR A 26 6.415 -2.056 18.230 1.00 0.00 H new ATOM 0 HH TYR A 26 6.171 -3.575 19.861 1.00 0.00 H new ATOM 465 N ILE A 27 11.757 -3.965 12.989 1.00 0.00 N ATOM 466 CA ILE A 27 12.769 -4.937 12.536 1.00 0.00 C ATOM 467 C ILE A 27 14.189 -4.512 12.953 1.00 0.00 C ATOM 468 O ILE A 27 14.932 -5.323 13.519 1.00 0.00 O ATOM 469 CB ILE A 27 12.690 -5.143 11.003 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.305 -5.622 10.518 1.00 0.00 C ATOM 471 CG2 ILE A 27 13.768 -6.121 10.494 1.00 0.00 C ATOM 472 CD1 ILE A 27 10.772 -6.910 11.166 1.00 0.00 C ATOM 0 H ILE A 27 11.314 -3.466 12.218 1.00 0.00 H new ATOM 0 HA ILE A 27 12.550 -5.887 13.024 1.00 0.00 H new ATOM 0 HB ILE A 27 12.869 -4.154 10.582 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.584 -4.824 10.696 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.352 -5.774 9.440 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.675 -6.235 9.414 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.757 -5.730 10.734 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.636 -7.091 10.974 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.794 -7.149 10.749 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.462 -7.730 10.967 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.682 -6.765 12.243 1.00 0.00 H new ATOM 484 N LYS A 28 14.576 -3.263 12.649 1.00 0.00 N ATOM 485 CA LYS A 28 15.883 -2.666 13.005 1.00 0.00 C ATOM 486 C LYS A 28 15.964 -2.168 14.469 1.00 0.00 C ATOM 487 O LYS A 28 16.881 -1.375 14.787 1.00 0.00 O ATOM 488 CB LYS A 28 16.247 -1.566 11.985 1.00 0.00 C ATOM 489 CG LYS A 28 16.329 -2.094 10.538 1.00 0.00 C ATOM 490 CD LYS A 28 17.325 -1.309 9.672 1.00 0.00 C ATOM 491 CE LYS A 28 17.015 0.194 9.610 1.00 0.00 C ATOM 492 NZ LYS A 28 17.983 0.912 8.740 1.00 0.00 N ATOM 493 OXT LYS A 28 15.157 -2.605 15.321 1.00 0.00 O ATOM 0 H LYS A 28 13.975 -2.619 12.135 1.00 0.00 H new ATOM 0 HA LYS A 28 16.630 -3.458 12.950 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.503 -0.771 12.035 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.205 -1.125 12.260 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.620 -3.144 10.556 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.340 -2.044 10.082 1.00 0.00 H new ATOM 0 HD2 LYS A 28 18.331 -1.450 10.067 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.319 -1.717 8.661 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.004 0.343 9.232 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.045 0.615 10.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.746 1.925 8.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.945 0.789 9.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.936 0.526 7.776 1.00 0.00 H new